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Record Information
Version2.0
Created at2022-09-07 14:36:44 UTC
Updated at2022-09-07 14:36:44 UTC
NP-MRD IDNP0251420
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,10-dihydroxy-16-(hydroxymethyl)-1,7,9-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]octadec-10-ene-6,12-dione
Description2,10-Dihydroxy-16-(hydroxymethyl)-1,7,9-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]Octadec-10-ene-6,12-dione belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Based on a literature review very few articles have been published on 2,10-dihydroxy-16-(hydroxymethyl)-1,7,9-trimethyl-13,17-dioxapentacyclo[9.5.2.0³,¹⁴.0⁵,¹⁸.0¹⁴,¹⁸]Octadec-10-ene-6,12-dione.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H26O7
Average Mass378.4210 Da
Monoisotopic Mass378.16785 Da
IUPAC Name2,10-dihydroxy-16-(hydroxymethyl)-1,7,9-trimethyl-13,17-dioxapentacyclo[9.5.2.0^{3,14}.0^{5,18}.0^{14,18}]octadec-10-ene-6,12-dione
Traditional Name2,10-dihydroxy-16-(hydroxymethyl)-1,7,9-trimethyl-13,17-dioxapentacyclo[9.5.2.0^{3,14}.0^{5,18}.0^{14,18}]octadec-10-ene-6,12-dione
CAS Registry NumberNot Available
SMILES
CC1CC(C)C(O)=C2C(=O)OC34CC(CO)C5(C)OC23C(CC4C5O)C1=O
InChI Identifier
InChI=1S/C20H26O7/c1-8-4-9(2)15(23)13-17(25)26-19-6-10(7-21)18(3)16(24)12(19)5-11(14(8)22)20(13,19)27-18/h8-12,16,21,23-24H,4-7H2,1-3H3
InChI KeyOEVGTEZGSWWQLP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFuropyrans
Sub ClassNot Available
Direct ParentFuropyrans
Alternative Parents
Substituents
  • Furopyran
  • Oxepane
  • Pyran
  • Oxane
  • Gamma butyrolactone
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tetrahydrofuran
  • Furan
  • Cyclic alcohol
  • Secondary alcohol
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Enol
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.3ChemAxon
pKa (Strongest Acidic)9.33ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity93.62 m³·mol⁻¹ChemAxon
Polarizability38.1 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162815889
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]